N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

C47H64N2O5S — CID 6703835

About N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide

N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (PubChem CID 6703835) has the molecular formula C47H64N2O5S and a molecular weight of 769.11 g/mol. Its IUPAC name is N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• PubChem CID: 6703835
• Molecular Formula: C47H64N2O5S
• Molecular Weight: 769.11 g/mol
• Exact Mass: 768.45
• IUPAC Name: N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide
• SMILES: CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O1
• InChI: InChI=1S/C47H64N2O5S/c1-3-5-7-9-11-16-31-49(32-17-12-10-8-6-4-2)36-44-34-46(41-25-23-38(37-50)24-26-41)54-47(53-44)42-29-27-40(28-30-42)43-20-18-19-39(33-43)35-48-55(51,52)45-21-14-13-15-22-45/h13-15,18-30,33,44,46-48,50H,3-12,16-17,31-32,34-37H2,1-2H3/t44-,46+,47+/m1/s1
• InChIKey: RDXHPYQNESWBJB-TYWMPALESA-N
• XLogP: 10.89
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 24
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.11
LogP ≤ 5	10.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The IUPAC name of N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide (CID 6703835) is N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide.

What is the SMILES notation for N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The canonical SMILES for N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is CCCCCCCCN(CCCCCCCC)C[C@H]1C[C@@H](c2ccc(CO)cc2)O[C@@H](c2ccc(-c3cccc(CNS(=O)(=O)c4ccccc4)c3)cc2)O1.

What is the InChIKey of N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

The InChIKey is RDXHPYQNESWBJB-TYWMPALESA-N. The full InChI is InChI=1S/C47H64N2O5S/c1-3-5-7-9-11-16-31-49(32-17-12-10-8-6-4-2)36-44-34-46(41-25-23-38(37-50)24-26-41)54-47(53-44)42-29-27-40(28-30-42)43-20-18-19-39(33-43)35-48-55(51,52)45-21-14-13-15-22-45/h13-15,18-30,33,44,46-48,50H,3-12,16-17,31-32,34-37H2,1-2H3/t44-,46+,47+/m1/s1.

What are the key properties of N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide?

N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide has a molecular weight of 769.11 g/mol, XLogP of 10.89, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2R,4R,6S)-4-[(dioctylamino)methyl]-6-[4-(hydroxymethyl)phenyl]-1,3-dioxan-2-yl]phenyl]phenyl]methyl]benzenesulfonamide is sourced from PubChem (CID 6703835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).